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1,1-Dimethylethyl N-[(1S,2S)-3-Chloro-2-Hydroxy-1-(Phenylmethyl)Propyl]Carbamate
CAS: 165727-45-7 | C15H22ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
165727-45-7
Molecular Formula:
C15H22ClNO3
Molecular Mass:
299.80 g/mol
Names and Synonyms:
1,1-Dimethylethyl N-[(1S,2S)-3-Chloro-2-Hydroxy-1-(Phenylmethyl)Propyl]Carbamate
Carbamic acid, N-[(1S,2S)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester
Carbamic acid, [3-chloro-2-hydroxy-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester, [S-(R*,R*)]-
Carbamic acid, [(1S,2S)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester
1,1-Dimethylethyl N-[(1S,2S)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]carbamate
(2S,3S)-(-)-3-tert-Butoxycarbonylamino-1-chloro-2-hydroxy-4-phenylbutane
(2S,3S)-3-(tert-Butoxycarbonylamino)-1-chloro-2-hydroxy-4-phenylbutane
(2S,3S)-N-tert-Butoxycarbonyl-3-amino-1-chloro-2-hydroxy-4-phenylbutane
[(1S)-1-((1S)-2-Chloro-1-hydroxyethyl)-2-phenylethyl]carbamic acid tert-butyl ester
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](Cc1ccccc1)[C@H](O)CCl
InChI:
InChI=1S/C15H22ClNO3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h4-8,12-13,18H,9-10H2,1-3H3,(H,17,19)/t12-,13+/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.80 g/mol | CAS Common Chemistry |
| 299.798 g/mol | RDKit | |
| 299.128821244 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CC=1C=CC=CC1)C(O)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C15H22ClNO3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h4-8,12-13,18H,9-10H2,1-3H3,(H,17,19)/t12-,13+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GFGQSTIUFXHAJS-QWHCGFSZSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[(1S,2S)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.05 Ų | RDKit |
| LogP | 2.9265000000000017 | RDKit |
| Molar Refractivity | 81.56260000000005 | RDKit |
